[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C21H18BrClN4O4 — CID 166692964

IUPAC[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESO=C1CC[C@@H](CNC(=O)OCc2cnc3cc(-c4cccc(Br)c4Cl)ccn3c2=O)N1
InChIInChI=1S/C21H18BrClN4O4/c22-16-3-1-2-15(19(16)23)12-6-7-27-17(8-12)24-9-13(20(27)29)11-31-21(30)25-10-14-4-5-18(28)26-14/h1-3,6-9,14H,4-5,10-11H2,(H,25,30)(H,26,28)/t14-/m0/s1
InChIKeyCZMCFQPRWQBUNR-AWEZNQCLSA-N
MW505.76 g/mol
LogP3.28
Rot. Bonds5

About [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166692964) has the molecular formula C21H18BrClN4O4 and a molecular weight of 505.76 g/mol. Its IUPAC name is [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID166692964
Molecular FormulaC21H18BrClN4O4
Molecular Weight505.76 g/mol
Exact Mass504.02
IUPAC Name[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESO=C1CC[C@@H](CNC(=O)OCc2cnc3cc(-c4cccc(Br)c4Cl)ccn3c2=O)N1
InChIInChI=1S/C21H18BrClN4O4/c22-16-3-1-2-15(19(16)23)12-6-7-27-17(8-12)24-9-13(20(27)29)11-31-21(30)25-10-14-4-5-18(28)26-14/h1-3,6-9,14H,4-5,10-11H2,(H,25,30)(H,26,28)/t14-/m0/s1
InChIKeyCZMCFQPRWQBUNR-AWEZNQCLSA-N
XLogP3.28
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[2-chloro-3-[2-chloro-3-[2-chloro-3-(hydroxymethyl)-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 166693200
2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide
CID 166692707
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
CID 156822332
8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516027
8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516240
8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723367
8-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 175347792
3-[[[(2R)-2-aminopropyl]amino]methyl]-8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516186
2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
CID 166693289
8-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822525
8-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697762
8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692755

Frequently Asked Questions

What is the IUPAC name of [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166692964) is [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is O=C1CC[C@@H](CNC(=O)OCc2cnc3cc(-c4cccc(Br)c4Cl)ccn3c2=O)N1.
What is the InChIKey of [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is CZMCFQPRWQBUNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18BrClN4O4/c22-16-3-1-2-15(19(16)23)12-6-7-27-17(8-12)24-9-13(20(27)29)11-31-21(30)25-10-14-4-5-18(28)26-14/h1-3,6-9,14H,4-5,10-11H2,(H,25,30)(H,26,28)/t14-/m0/s1.
What are the key properties of [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
[8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 505.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-bromo-2-chlorophenyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166692964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).